Computational study of the deamination reaction of cytosine
Yazarlar (1)
| Makale Türü |
Özgün Makale
(Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale)
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| Makale Dili | – | Basım Tarihi | 01-2007 |
| Makale Linki | https://memorial.scholaris.ca/items/c79e52b0-6839-4c6b-9087-4e5ff8102adf | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| The decomposition reaction of formamidine yielding hydrogen cyanide and ammonia has been studied first as a simple model for the intramolecular and intermolecular hydrogen rearrangement of cytosine. The gas phase decomposition of formamidine predicted a high activation energy of 259 kJ mol⁻ ¹ at the G3 level of theory. Adding one and two water molecules catalysed the reaction by forming a cyclic hydrogen bonded transition state, reducing the barrier to 169 and 151 kJ mol⁻ ¹ at the G3 level, respectively. The PCM solvent model predicts a significant lowering of the free energy of activation.--The mechanism for the deamination reaction of cytosine with H₂O, OH-, and H₂O/OH-to produce uracil was investigated using ab initio (HF and MP2) levels and B3LYP DFT calculations. All pathways in the cytosine deamination produce an initial tetrahedral intermediate followed by several conformational changes … |
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